#------------------------------------------------------------------------------ #$Date: 2015-11-07 04:26:41 +0200 (Sat, 07 Nov 2015) $ #$Revision: 170170 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/12/2241288.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2241288 loop_ _publ_author_name 'Hern\'andez, Guadalupe' 'Bern\`es, Sylvain' 'Portillo, Oscar' 'Ru\'iz, Alejandro' 'Moreno, Gloria E.' 'Guti\'errez, Ren\'e' _publ_section_title ; Crystal structures of three mercury(II) complexes [HgCl~2~L] where L is a bidentate chiral imine ligand ; _journal_coeditor_code RZ5175 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first 1462 _journal_page_last 1466 _journal_paper_doi 10.1107/S2056989015020368 _journal_volume 71 _journal_year 2015 _chemical_formula_iupac '[Hg Cl2 (C16 H22 N2)]' _chemical_formula_moiety 'C16 H22 Cl2 Hg N2' _chemical_formula_sum 'C16 H22 Cl2 Hg N2' _chemical_formula_weight 513.84 _chemical_melting_point 487 _chemical_name_systematic (1S,2S,3S,5R)-(+)-Dichlorido[N-(pyridin-2-ylmethylidene)isopinocampheylamine-\k^2^N,N']mercury(II) _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 97.459(14) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.216(3) _cell_length_b 7.392(2) _cell_length_c 23.352(6) _cell_measurement_reflns_used 72 _cell_measurement_temperature 298.0(10) _cell_measurement_theta_max 12.45 _cell_measurement_theta_min 4.91 _cell_volume 1748.5(8) _computing_cell_refinement ; XSCANS (Fait, 1996) ; _computing_data_collection ; XSCANS (Fait, 1996) ; _computing_data_reduction ; XSCANS (Fait, 1996) ; _computing_molecular_graphics ; Mercury (Macrae et al., 2008) ; _computing_publication_material ; SHELXL2014/7 (Sheldrick, 2015) ; _computing_structure_refinement ; SHELXL2014/7 (Sheldrick, 2015) ; _computing_structure_solution ; SHELXS2014/7 (Sheldrick, 2008) ; _diffrn_ambient_temperature 298.0(10) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruker P4' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0445 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 9195 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.239 _diffrn_reflns_theta_min 1.759 _diffrn_standards_decay_% 5 _diffrn_standards_interval_count 97 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 9.103 _exptl_absorpt_correction_T_max 0.4047 _exptl_absorpt_correction_T_min 0.0746 _exptl_absorpt_correction_type refdelf _exptl_absorpt_process_details ; (Walker & Stuart, 1983) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.952 _exptl_crystal_description Irregular _exptl_crystal_F_000 984 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _refine_diff_density_max 1.839 _refine_diff_density_min -1.764 _refine_ls_abs_structure_details ; Flack x determined using 1701 quotients [(I^+^)-(I^-^)]/[(I^+^)+(I^-^)] (Parsons et al., 2013) ; _refine_ls_abs_structure_Flack -0.05(2) _refine_ls_extinction_coef 0.0014(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method ; SHELXL2014 (Sheldrick, 2015) ; _refine_ls_goodness_of_fit_ref 1.109 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 386 _refine_ls_number_reflns 6573 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.109 _refine_ls_R_factor_all 0.0911 _refine_ls_R_factor_gt 0.0573 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+18.0971P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1365 _refine_ls_wR_factor_ref 0.1663 _reflns_number_gt 4910 _reflns_number_total 6573 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file rz5175sup1.cif _cod_data_source_block III _cod_original_cell_volume 1748.6(8) _cod_database_code 2241288 _shelx_hkl_file ; -12 3 3 0 26 1 -12 3 4 49 28 1 -12 2 10 36 39 1 -12 2 9 95 36 1 -12 2 8 94 34 1 -12 2 7 67 31 1 -12 2 6 167 34 1 -12 2 5 200 32 1 -12 2 4 247 32 1 -12 2 3 342 34 1 -12 2 2 145 29 1 -12 2 1 278 30 1 -12 2 0 119 27 1 -12 2 -1 36 27 1 -12 1 -1 21 26 1 -12 1 1 0 26 1 -12 1 2 87 31 1 -12 1 3 20 28 1 -12 1 4 99 34 1 -12 1 5 23 31 1 -12 1 6 0 31 1 -12 1 7 5 31 1 -12 1 8 0 30 1 -12 1 9 0 32 1 -12 1 10 0 36 1 -12 1 11 0 35 1 -12 1 12 55 43 1 -12 0 12 0 35 1 -12 0 11 0 33 1 -12 0 10 214 39 1 -12 0 9 129 34 1 -12 0 8 485 44 1 -12 0 7 145 33 1 -12 0 6 273 35 1 -12 0 5 61 29 1 -12 0 4 83 28 1 -12 0 3 1 27 1 -12 0 2 155 29 1 -12 0 1 346 34 1 -12 0 0 613 37 1 -12 0 -1 328 33 1 -12 -1 -1 0 28 1 -12 -1 0 0 28 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44 1 8 -6 5 0 44 1 8 -6 4 0 45 1 8 -6 3 100 51 1 8 -6 2 12 45 1 8 -6 1 549 63 1 8 -6 0 0 51 1 8 -6 -1 423 57 1 8 -7 -1 18 53 1 8 -7 0 14 46 1 8 -7 1 63 48 1 8 -7 2 26 47 1 8 -7 -6 78 53 1 8 -7 -5 307 60 1 8 -7 -4 0 52 1 8 -7 -3 193 58 1 8 -7 -2 22 48 1 8 -6 -2 0 46 1 8 -6 -3 2 47 1 8 -6 -4 0 47 1 8 -6 -5 0 49 1 8 -6 -6 57 53 1 8 -6 -7 195 60 1 8 -6 -8 9 53 1 8 -6 -9 245 72 1 8 -6 -10 0 59 1 8 -6 -11 111 67 1 8 -6 -12 40 67 1 8 -6 -13 24 66 1 8 -6 -14 0 77 1 8 -5 -18 117 88 1 8 -5 -17 115 79 1 8 -5 -16 216 81 1 8 -5 -15 119 72 1 8 -5 -13 351 75 1 8 -5 -12 277 69 1 8 -5 -11 478 68 1 8 -5 -10 488 68 1 8 -5 -9 87 56 1 8 -5 -8 816 66 1 8 -5 -7 207 51 1 8 -5 -6 236 53 1 8 -5 -5 1013 66 1 8 -5 -4 163 46 1 8 -5 -3 1164 67 1 8 -5 -2 587 59 1 8 -4 -2 1974 71 1 8 -4 -3 75 43 1 8 -4 -4 2415 81 1 8 -4 -5 82 44 1 8 -4 -6 1327 71 1 8 -4 -7 280 55 1 8 -4 -8 17 49 1 8 -4 -9 155 57 1 8 -4 -10 275 65 1 8 -4 -11 117 61 1 8 -4 -12 1177 88 1 8 -4 -13 51 62 1 8 -4 -14 485 83 1 8 -4 -15 207 69 1 8 -4 -16 130 75 1 8 -4 -18 33 75 1 8 -4 -19 115 77 1 8 -4 -20 160 82 1 8 -3 -22 0 79 1 8 -3 -21 144 78 1 8 -3 -20 191 81 1 8 -3 -19 175 73 1 8 -3 -18 565 88 1 8 -3 -17 176 76 1 8 -3 -16 611 83 1 8 -3 -15 34 63 1 8 -3 -14 196 65 1 8 -3 -13 84 60 1 8 -3 -12 0 58 1 8 -3 -11 0 55 1 8 -3 -10 1533 79 1 8 -3 -9 299 37 1 8 -3 -8 4464 106 1 8 -3 -7 71 32 1 8 -3 -6 2750 90 1 8 -3 -5 370 35 1 8 -3 -3 83 29 1 8 -3 -2 1786 74 1 8 -2 -2 2275 83 1 8 -2 -3 518 36 1 8 -2 -4 3123 99 1 8 -2 -5 440 37 1 8 -2 -6 1791 57 1 8 -2 -7 2113 60 1 8 -2 -8 22 35 1 8 -2 -9 1342 53 1 8 -2 -10 932 50 1 8 -2 -11 641 47 1 8 -2 -12 1585 60 1 8 -2 -13 350 67 1 8 -2 -14 1494 92 1 8 -2 -15 351 78 1 8 -2 -16 76 68 1 8 -2 -17 470 79 1 8 -2 -18 50 73 1 8 -2 -19 311 84 1 8 -2 -20 476 86 1 8 -2 -22 84 81 1 8 -2 -23 8 83 1 8 -1 -24 146 80 1 8 -1 -23 117 81 1 8 -1 -22 0 78 1 8 -1 -21 471 87 1 8 -1 -20 63 74 1 8 -1 -19 265 77 1 8 -1 -18 316 79 1 8 -1 -17 86 70 1 8 -1 -16 712 81 1 8 -1 -15 1337 88 1 8 -1 -14 409 71 1 8 -1 -13 2320 67 1 8 -1 -12 402 46 1 8 -1 -11 2625 70 1 8 -1 -10 1065 51 1 8 -1 -9 135 36 1 8 -1 -8 1674 53 1 8 -1 -7 1329 48 1 8 -1 -6 558 38 1 8 -1 -5 5710 129 1 8 -1 -4 95 31 1 8 -1 -3 5577 123 1 8 -1 -2 388 33 1 8 0 -2 24 26 1 8 0 -3 494 33 1 8 0 -4 19 29 1 8 0 -5 737 39 1 8 0 -6 0 30 1 8 0 -7 2933 105 1 8 0 -8 274 38 1 8 0 -9 6031 140 1 8 0 -10 676 46 1 8 0 -11 1305 55 1 8 0 -12 29 40 1 8 0 -13 0 40 1 8 0 -14 133 61 1 8 0 -15 1826 94 1 8 0 -16 550 77 1 8 0 -17 1644 101 1 8 0 -18 391 77 1 8 0 -19 606 84 1 8 0 -20 61 72 1 8 0 -21 49 75 1 8 0 -22 0 75 1 8 0 -23 140 77 1 8 0 -24 183 80 1 8 1 -24 52 75 1 8 1 -23 217 76 1 8 1 -22 91 74 1 8 1 -21 341 80 1 8 1 -19 365 79 1 8 1 -18 538 77 1 8 1 -17 136 67 1 8 1 -16 747 76 1 8 1 -15 1336 84 1 8 1 -14 806 74 1 8 1 -13 2674 98 1 8 1 -12 388 45 1 8 1 -11 2441 100 1 8 1 -10 947 48 1 8 1 -9 122 36 1 8 1 -8 1908 61 1 8 1 -7 1239 47 1 8 1 -6 465 39 1 8 1 -5 6391 130 1 8 1 -4 93 32 1 8 1 -3 6603 128 1 8 1 -2 434 34 1 9 -6 5 21 45 1 9 -6 4 97 51 1 9 -6 3 0 46 1 9 -6 2 233 58 1 9 -6 1 57 47 1 9 -6 0 0 51 1 9 -6 -1 0 48 1 9 -5 -1 111 47 1 9 -5 0 310 54 1 9 -5 1 346 54 1 9 -5 2 0 44 1 9 -5 3 378 51 1 9 -5 4 132 47 1 9 -5 5 233 49 1 9 -5 6 396 54 1 9 -5 7 0 43 1 9 -5 8 330 51 1 9 -5 9 106 47 1 9 -5 10 66 43 1 9 -4 13 124 45 1 9 -4 12 60 43 1 9 -4 11 31 41 1 9 -4 10 0 43 1 9 -4 9 338 50 1 9 -4 8 24 42 1 9 -4 7 663 58 1 9 -4 6 18 44 1 9 -4 5 608 59 1 9 -4 4 32 44 1 9 -4 3 98 44 1 9 -4 2 145 47 1 9 -4 1 191 50 1 9 -4 0 58 46 1 9 -4 -1 1594 73 1 9 -3 -1 284 47 1 9 -3 0 109 41 1 9 -3 1 2314 73 1 9 -3 2 131 43 1 9 -3 3 3051 79 1 9 -3 4 54 41 1 9 -3 5 973 56 1 9 -3 6 137 43 1 9 -3 7 21 41 1 9 -3 8 13 42 1 9 -3 9 761 56 1 9 -3 10 18 43 1 9 -3 11 1155 62 1 9 -3 12 22 41 1 9 -3 13 484 52 1 9 -3 14 11 41 1 9 -3 15 38 43 1 9 -2 16 31 42 1 9 -2 15 312 54 1 9 -2 14 47 44 1 9 -2 13 90 47 1 9 -2 12 241 48 1 9 -2 11 0 40 1 9 -2 10 261 48 1 9 -2 9 771 57 1 9 -2 8 103 44 1 9 -2 7 1747 67 1 9 -2 6 63 39 1 9 -2 5 1647 64 1 9 -2 4 339 47 1 9 -2 3 77 41 1 9 -2 2 1369 62 1 9 -2 1 310 46 1 9 -2 0 688 52 1 9 -2 -1 2456 74 1 9 -1 -1 718 36 1 9 -1 0 2140 69 1 9 -1 1 676 34 1 9 -1 2 357 30 1 9 -1 3 1393 39 1 9 -1 4 893 51 1 9 -1 5 265 43 1 9 -1 6 2510 69 1 9 -1 7 76 39 1 9 -1 8 2089 66 1 9 -1 9 387 45 1 9 -1 10 443 47 1 9 -1 11 542 48 1 9 -1 13 151 45 1 9 -1 14 511 52 1 9 -1 15 0 43 1 9 -1 16 456 53 1 9 -1 17 0 44 1 9 0 17 68 45 1 9 0 16 75 43 1 9 0 15 8 42 1 9 0 14 278 48 1 9 0 13 0 42 1 9 0 12 1514 68 1 9 0 11 39 41 1 9 0 10 1926 69 1 9 0 9 0 41 1 9 0 8 951 53 1 9 0 7 23 38 1 9 0 6 53 38 1 9 0 5 0 42 1 9 0 4 2599 70 1 9 0 3 0 26 1 9 0 2 4226 85 1 9 0 1 100 29 1 9 0 0 2083 70 1 9 0 -1 70 28 1 9 1 -1 614 35 1 9 1 0 2264 70 1 9 1 1 763 36 1 9 1 2 391 31 1 9 1 3 1406 59 1 9 1 4 958 52 1 9 1 5 373 44 1 9 1 6 2525 69 1 9 1 7 144 44 1 9 1 8 2199 69 1 9 1 9 263 46 1 9 1 10 410 49 1 9 1 11 585 53 1 9 1 12 112 45 1 9 1 13 231 48 1 9 1 14 606 55 1 9 1 15 37 46 1 9 1 16 436 56 1 9 1 17 15 48 1 9 1 -22 101 78 1 9 1 -21 163 77 1 9 1 -20 234 79 1 9 1 -19 291 79 1 9 1 -18 407 83 1 9 1 -17 250 76 1 9 1 -16 90 70 1 9 1 -15 362 74 1 9 1 -14 181 68 1 9 1 -13 767 78 1 9 1 -12 1474 83 1 9 1 -11 303 61 1 9 1 -10 1826 81 1 9 1 -9 740 63 1 9 1 -8 736 43 1 9 1 -7 1284 47 1 9 1 -6 344 36 1 9 1 -5 355 37 1 9 1 -4 2069 76 1 9 1 -3 215 32 1 9 1 -2 3984 91 1 9 0 -2 0 27 1 9 0 -3 204 31 1 9 0 -4 1947 75 1 9 0 -5 580 39 1 9 0 -6 5748 114 1 9 0 -7 826 45 1 9 0 -8 2914 92 1 9 0 -9 366 39 1 9 0 -10 671 65 1 9 0 -11 27 54 1 9 0 -12 407 69 1 9 0 -13 638 73 1 9 0 -14 1007 87 1 9 0 -15 549 78 1 9 0 -16 886 89 1 9 0 -17 115 72 1 9 0 -18 163 73 1 9 0 -19 113 74 1 9 0 -20 78 74 1 9 0 -21 0 74 1 ; _shelx_hkl_checksum 2243 _shelx_res_file ; IMEHG.res created by SHELXL-2014/7 CELL 0.71073 10.2156 7.3924 23.3519 90.000 97.459 90.000 ZERR 4.00 0.0026 0.0021 0.0058 0.000 0.014 0.000 LATT -1 SYMM -X, 0.5+Y, -Z SFAC C H N CL HG UNIT 64 88 8 8 4 L.S. 16 OMIT 1 6 0 OMIT -2 7 8 OMIT 2 3 1 OMIT 2 2 2 OMIT -2 7 9 OMIT -2 -7 1 OMIT -6 7 9 OMIT 5 7 8 OMIT 0 9 1 OMIT 5 7 4 OMIT 1 9 2 OMIT -3 -8 1 OMIT -4 7 2 OMIT 0 8 3 OMIT 5 7 5 OMIT -2 7 7 OMIT 3 -7 0 OMIT 1 6 2 OMIT -2 8 6 ACTA BOND $H CONF HTAB WPDB -2 FMAP 2 PLAN 10 WGHT 0.055400 18.097099 EXTI 0.001368 FVAR 1.02770 HG1 5 0.154838 0.694933 0.303984 11.00000 0.06534 0.07561 = 0.07953 0.00365 0.00543 -0.00041 CL1 4 -0.018834 0.544379 0.344816 11.00000 0.10873 0.07046 = 0.13463 0.00939 0.05711 -0.00462 CL2 4 0.381304 0.660174 0.301225 11.00000 0.06544 0.11912 = 0.11110 -0.02163 0.01115 0.00549 N1 3 0.012034 0.852182 0.229870 11.00000 0.05604 0.06046 = 0.05402 -0.00289 0.00425 0.00252 C2 1 -0.057527 0.766963 0.185397 11.00000 0.07193 0.07587 = 0.06283 -0.01942 0.00666 -0.00605 AFIX 43 H2B 2 -0.045559 0.643893 0.179652 11.00000 -1.20000 AFIX 0 C3 1 -0.149147 0.865950 0.147365 11.00000 0.05848 0.11119 = 0.05463 -0.00654 0.00107 0.00049 AFIX 43 H3B 2 -0.195512 0.809664 0.115336 11.00000 -1.20000 AFIX 0 C4 1 -0.168856 1.038216 0.157326 11.00000 0.07190 0.09255 = 0.05672 0.01676 0.00221 -0.00578 AFIX 43 H4B 2 -0.231280 1.102382 0.132798 11.00000 -1.20000 AFIX 0 C5 1 -0.098161 1.124975 0.203673 11.00000 0.07681 0.07234 = 0.05645 0.01083 0.01238 -0.00277 AFIX 43 H5B 2 -0.108724 1.248003 0.210019 11.00000 -1.20000 AFIX 0 C6 1 -0.010187 1.020805 0.240647 11.00000 0.05297 0.07672 = 0.04456 -0.00400 0.00427 -0.00246 C7 1 0.060305 1.111205 0.295322 11.00000 0.02443 0.10698 = 0.07783 0.00811 0.01299 -0.00188 AFIX 43 H7A 2 0.061638 1.235875 0.300704 11.00000 -1.20000 AFIX 0 N8 3 0.117457 1.000274 0.333135 11.00000 0.06667 0.05750 = 0.04505 0.00275 -0.00368 0.00225 C9 1 0.169255 1.082480 0.389944 11.00000 0.08392 0.07360 = 0.04135 -0.00006 -0.00242 -0.00847 AFIX 13 H9B 2 0.153724 1.213040 0.386309 11.00000 -1.20000 AFIX 0 C10 1 0.314250 1.057004 0.404062 11.00000 0.06237 0.15968 = 0.05777 -0.02862 0.00520 -0.00841 AFIX 13 H10A 2 0.337505 0.947674 0.383898 11.00000 -1.20000 AFIX 0 C11 1 0.351508 1.024055 0.467594 11.00000 0.06791 0.14786 = 0.06017 -0.03493 -0.01417 0.03221 AFIX 13 H11A 2 0.446764 1.020124 0.480246 11.00000 -1.20000 AFIX 0 C12 1 0.275990 0.854028 0.482136 11.00000 0.22071 0.05582 = 0.10540 0.00773 -0.04388 0.01362 AFIX 23 H12B 2 0.253127 0.772333 0.449882 11.00000 -1.20000 H12C 2 0.315316 0.790056 0.516375 11.00000 -1.20000 AFIX 0 C13 1 0.166592 0.986807 0.492508 11.00000 0.11626 0.13559 = 0.05255 0.00337 0.01476 -0.03995 AFIX 13 H13A 2 0.116392 0.953017 0.523901 11.00000 -1.20000 AFIX 0 C14 1 0.085311 1.013287 0.435322 11.00000 0.08186 0.11557 = 0.07040 -0.02204 0.00448 -0.01656 AFIX 23 H14B 2 0.015499 1.099515 0.439317 11.00000 -1.20000 H14C 2 0.044502 0.899383 0.422424 11.00000 -1.20000 AFIX 0 C15 1 0.272277 1.120522 0.508455 11.00000 0.07644 0.08317 = 0.05744 0.00110 0.00218 -0.00253 C16 1 0.389062 1.209059 0.382544 11.00000 0.16420 0.47486 = 0.07485 0.01436 0.04122 -0.17988 AFIX 137 H16A 2 0.371394 1.214256 0.341185 11.00000 -1.50000 H16B 2 0.481839 1.190759 0.393894 11.00000 -1.50000 H16C 2 0.362375 1.320583 0.398625 11.00000 -1.50000 AFIX 0 C17 1 0.338924 1.109716 0.570859 11.00000 0.11305 0.12186 = 0.06656 0.00045 -0.00809 0.00551 AFIX 137 H17A 2 0.360067 0.986001 0.580551 11.00000 -1.50000 H17B 2 0.280137 1.155970 0.596250 11.00000 -1.50000 H17C 2 0.418430 1.180390 0.574972 11.00000 -1.50000 AFIX 0 C18 1 0.237921 1.320390 0.499411 11.00000 0.13495 0.07446 = 0.09101 -0.03067 -0.00963 -0.00770 AFIX 137 H18A 2 0.177062 1.334437 0.464756 11.00000 -1.50000 H18B 2 0.316862 1.387814 0.496021 11.00000 -1.50000 H18C 2 0.198240 1.364577 0.531772 11.00000 -1.50000 AFIX 0 HG2 5 0.409256 0.341367 0.188946 11.00000 0.07492 0.07165 = 0.06761 0.00092 0.00729 0.00326 CL3 4 0.582682 0.488351 0.146233 11.00000 0.13390 0.08501 = 0.11189 0.00164 0.06044 -0.00637 CL4 4 0.186343 0.416222 0.191049 11.00000 0.08320 0.14145 = 0.14598 -0.06836 -0.00485 0.03559 N21 3 0.561158 0.194242 0.259461 11.00000 0.06398 0.06557 = 0.04305 -0.00346 0.00583 -0.00690 C22 1 0.639890 0.272075 0.302837 11.00000 0.08689 0.09177 = 0.06396 -0.00628 0.01324 -0.01035 AFIX 43 H22A 2 0.628319 0.394630 0.309643 11.00000 -1.20000 AFIX 0 C23 1 0.736811 0.181451 0.337895 11.00000 0.06792 0.10198 = 0.05740 0.00738 -0.00153 -0.00562 AFIX 43 H23A 2 0.793077 0.240946 0.366303 11.00000 -1.20000 AFIX 0 C24 1 0.746215 0.002025 0.329034 11.00000 0.06729 0.10283 = 0.06562 0.02228 -0.01343 -0.00695 AFIX 43 H24A 2 0.807644 -0.065827 0.352887 11.00000 -1.20000 AFIX 0 C25 1 0.665478 -0.082207 0.284847 11.00000 0.07233 0.08575 = 0.05930 0.01786 0.01004 -0.01080 AFIX 43 H25A 2 0.672186 -0.206084 0.278922 11.00000 -1.20000 AFIX 0 C26 1 0.577351 0.016952 0.250629 11.00000 0.05856 0.05788 = 0.04692 0.00136 0.00095 0.00469 C27 1 0.500764 -0.060839 0.199757 11.00000 0.03022 0.07777 = 0.07448 -0.01299 -0.00316 -0.00313 AFIX 43 H27A 2 0.512738 -0.181740 0.190727 11.00000 -1.20000 AFIX 0 N28 3 0.417783 0.033866 0.167482 11.00000 0.04618 0.00638 = 0.08814 0.00023 -0.00096 0.00078 C29 1 0.352240 -0.059447 0.113589 11.00000 0.05224 0.05427 = 0.06045 -0.00397 0.00459 -0.00530 AFIX 13 H29A 2 0.373990 -0.188526 0.116409 11.00000 -1.20000 AFIX 0 C30 1 0.408581 0.019663 0.060198 11.00000 0.05678 0.05414 = 0.05742 -0.00290 0.00828 -0.00202 AFIX 13 H30A 2 0.447202 0.137752 0.071505 11.00000 -1.20000 AFIX 0 C31 1 0.299056 0.051692 0.010501 11.00000 0.05032 0.05625 = 0.05150 0.00126 0.01167 -0.00225 AFIX 13 H31A 2 0.329552 0.091375 -0.025561 11.00000 -1.20000 AFIX 0 C32 1 0.199354 0.176484 0.032949 11.00000 0.05831 0.07322 = 0.06236 0.00363 0.00374 0.00636 AFIX 23 H32A 2 0.236640 0.254930 0.064173 11.00000 -1.20000 H32B 2 0.145710 0.244365 0.003028 11.00000 -1.20000 AFIX 0 C33 1 0.132669 0.009625 0.052698 11.00000 0.04579 0.07265 = 0.05724 0.00914 0.01309 0.00573 AFIX 13 H33A 2 0.036151 0.015542 0.049438 11.00000 -1.20000 AFIX 0 C34 1 0.201032 -0.038688 0.110985 11.00000 0.06491 0.07322 = 0.05585 0.00468 0.02161 -0.00968 AFIX 23 H34A 2 0.164713 -0.151502 0.123129 11.00000 -1.20000 H34B 2 0.182706 0.054158 0.138199 11.00000 -1.20000 AFIX 0 C35 1 0.187978 -0.085723 0.002965 11.00000 0.05087 0.06767 = 0.04688 -0.00405 0.00612 0.00786 C36 1 0.516207 -0.095177 0.042156 11.00000 0.04812 0.06853 = 0.07973 -0.00684 0.01420 -0.00474 AFIX 137 H36A 2 0.563588 -0.027983 0.016296 11.00000 -1.50000 H36B 2 0.478655 -0.201516 0.022950 11.00000 -1.50000 H36C 2 0.575609 -0.129903 0.075618 11.00000 -1.50000 AFIX 0 C37 1 0.102047 -0.068521 -0.054937 11.00000 0.06627 0.10123 = 0.05233 0.00221 0.00333 -0.01667 AFIX 137 H37A 2 0.152554 -0.100734 -0.085326 11.00000 -1.50000 H37B 2 0.071793 0.054021 -0.060255 11.00000 -1.50000 H37C 2 0.027479 -0.147978 -0.055827 11.00000 -1.50000 AFIX 0 C38 1 0.217259 -0.286177 0.011308 11.00000 0.07134 0.06422 = 0.06928 -0.00874 0.00634 0.00134 AFIX 137 H38A 2 0.268259 -0.327251 -0.017914 11.00000 -1.50000 H38B 2 0.135798 -0.352340 0.008363 11.00000 -1.50000 H38C 2 0.266221 -0.305606 0.048746 11.00000 -1.50000 AFIX 0 HKLF 4 REM REM R1 = 0.0573 for 4910 Fo > 4sig(Fo) and 0.0911 for all 6573 data REM 386 parameters refined using 1 restraints END WGHT 0.0550 18.1647 REM Instructions for potential hydrogen bonds HTAB C2 Cl4 EQIV $1 x, y+1, z HTAB C7 Cl1_$1 HTAB C10 Cl2 EQIV $2 x, y-1, z HTAB C27 Cl3_$2 HTAB C34 Cl4 REM Highest difference peak 1.839, deepest hole -1.764, 1-sigma level 0.162 Q1 1 0.0406 0.6982 0.3152 11.00000 0.05 1.84 Q2 1 0.2857 0.3359 0.1982 11.00000 0.05 1.38 Q3 1 0.1604 1.1796 0.3065 11.00000 0.05 1.26 Q4 1 0.4164 -0.1364 0.1918 11.00000 0.05 1.18 Q5 1 0.4121 -0.1836 0.1910 11.00000 0.05 1.10 Q6 1 0.3401 0.1970 -0.0735 11.00000 0.05 1.09 Q7 1 0.3062 -0.1644 0.1710 11.00000 0.05 1.01 Q8 1 0.5053 0.2749 0.1909 11.00000 0.05 1.01 Q9 1 0.2792 0.6171 0.3032 11.00000 0.05 0.97 Q10 1 0.2778 0.7720 0.2994 11.00000 0.05 0.96 ; _shelx_res_checksum 54998 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy Hg Hg1 0.15484(10) 0.69493(14) 0.30398(5) 0.0738(3) Uani d 1 Cl Cl1 -0.0188(9) 0.5444(11) 0.3448(4) 0.101(3) Uani d 1 Cl Cl2 0.3813(7) 0.6602(13) 0.3012(4) 0.099(2) Uani d 1 N N1 0.0120(17) 0.852(4) 0.2299(7) 0.057(4) Uani d 1 C C2 -0.058(3) 0.767(4) 0.1854(10) 0.070(7) Uani d 1 H H2B -0.0456 0.6439 0.1797 0.084 Uiso calc 1 C C3 -0.149(2) 0.866(6) 0.1474(10) 0.075(8) Uani d 1 H H3B -0.1955 0.8097 0.1153 0.090 Uiso calc 1 C C4 -0.169(3) 1.038(4) 0.1573(11) 0.074(7) Uani d 1 H H4B -0.2313 1.1024 0.1328 0.089 Uiso calc 1 C C5 -0.098(2) 1.125(4) 0.2037(10) 0.068(6) Uani d 1 H H5B -0.1087 1.2480 0.2100 0.082 Uiso calc 1 C C6 -0.010(2) 1.021(4) 0.2406(9) 0.058(6) Uani d 1 C C7 0.0603(18) 1.111(4) 0.2953(10) 0.069(7) Uani d 1 H H7A 0.0616 1.2359 0.3007 0.083 Uiso calc 1 N N8 0.1175(19) 1.000(3) 0.3331(7) 0.057(4) Uani d 1 C C9 0.169(3) 1.082(4) 0.3899(9) 0.067(6) Uani d 1 H H9B 0.1537 1.2130 0.3863 0.081 Uiso calc 1 C C10 0.314(3) 1.057(6) 0.4041(11) 0.094(10) Uani d 1 H H10A 0.3375 0.9477 0.3839 0.112 Uiso calc 1 C C11 0.352(3) 1.024(5) 0.4676(11) 0.094(11) Uani d 1 H H11A 0.4468 1.0201 0.4802 0.113 Uiso calc 1 C C12 0.276(5) 0.854(5) 0.4821(16) 0.133(16) Uani d 1 H H12B 0.2531 0.7723 0.4499 0.160 Uiso calc 1 H H12C 0.3153 0.7901 0.5164 0.160 Uiso calc 1 C C13 0.167(4) 0.987(6) 0.4925(12) 0.101(11) Uani d 1 H H13A 0.1164 0.9530 0.5239 0.121 Uiso calc 1 C C14 0.085(3) 1.013(5) 0.4353(11) 0.090(9) Uani d 1 H H14B 0.0155 1.0995 0.4393 0.108 Uiso calc 1 H H14C 0.0445 0.8994 0.4224 0.108 Uiso calc 1 C C15 0.272(3) 1.121(4) 0.5085(11) 0.073(7) Uani d 1 C C16 0.389(5) 1.209(11) 0.3825(15) 0.24(4) Uani d 1 H H16A 0.3714 1.2143 0.3412 0.354 Uiso calc 1 H H16B 0.4818 1.1908 0.3939 0.354 Uiso calc 1 H H16C 0.3624 1.3206 0.3986 0.354 Uiso calc 1 C C17 0.339(3) 1.110(5) 0.5709(12) 0.102(10) Uani d 1 H H17A 0.3601 0.9860 0.5806 0.153 Uiso calc 1 H H17B 0.2801 1.1560 0.5963 0.153 Uiso calc 1 H H17C 0.4184 1.1804 0.5750 0.153 Uiso calc 1 C C18 0.238(4) 1.320(5) 0.4994(14) 0.102(10) Uani d 1 H H18A 0.1771 1.3344 0.4648 0.153 Uiso calc 1 H H18B 0.3169 1.3878 0.4960 0.153 Uiso calc 1 H H18C 0.1982 1.3646 0.5318 0.153 Uiso calc 1 Hg Hg2 0.40926(11) 0.34137(13) 0.18895(4) 0.0716(3) Uani d 1 Cl Cl3 0.5827(10) 0.4884(12) 0.1462(4) 0.106(3) Uani d 1 Cl Cl4 0.1863(9) 0.4162(14) 0.1910(5) 0.125(4) Uani d 1 N N21 0.5612(17) 0.194(4) 0.2595(7) 0.058(4) Uani d 1 C C22 0.640(3) 0.272(5) 0.3028(11) 0.081(8) Uani d 1 H H22A 0.6283 0.3946 0.3096 0.097 Uiso calc 1 C C23 0.737(2) 0.181(6) 0.3379(10) 0.077(7) Uani d 1 H H23A 0.7931 0.2409 0.3663 0.092 Uiso calc 1 C C24 0.746(3) 0.002(5) 0.3290(11) 0.081(8) Uani d 1 H H24A 0.8076 -0.0658 0.3529 0.097 Uiso calc 1 C C25 0.665(3) -0.082(4) 0.2848(11) 0.072(7) Uani d 1 H H25A 0.6722 -0.2061 0.2789 0.087 Uiso calc 1 C C26 0.577(2) 0.017(3) 0.2506(9) 0.055(5) Uani d 1 C C27 0.5008(18) -0.061(4) 0.1998(10) 0.062(6) Uani d 1 H H27A 0.5127 -0.1817 0.1907 0.074 Uiso calc 1 N N28 0.4178(16) 0.0339(17) 0.1675(8) 0.048(4) Uani d 1 C C29 0.352(2) -0.059(3) 0.1136(9) 0.056(5) Uani d 1 H H29A 0.3740 -0.1885 0.1164 0.067 Uiso calc 1 C C30 0.409(2) 0.020(3) 0.0602(9) 0.056(5) Uani d 1 H H30A 0.4472 0.1378 0.0715 0.067 Uiso calc 1 C C31 0.299(2) 0.052(3) 0.0105(9) 0.052(5) Uani d 1 H H31A 0.3296 0.0914 -0.0256 0.063 Uiso calc 1 C C32 0.199(2) 0.176(4) 0.0329(10) 0.065(6) Uani d 1 H H32A 0.2366 0.2549 0.0642 0.078 Uiso calc 1 H H32B 0.1457 0.2444 0.0030 0.078 Uiso calc 1 C C33 0.133(2) 0.010(3) 0.0527(9) 0.058(5) Uani d 1 H H33A 0.0362 0.0155 0.0494 0.070 Uiso calc 1 C C34 0.201(2) -0.039(4) 0.1110(10) 0.063(6) Uani d 1 H H34A 0.1647 -0.1515 0.1231 0.076 Uiso calc 1 H H34B 0.1827 0.0542 0.1382 0.076 Uiso calc 1 C C35 0.188(2) -0.086(3) 0.0030(9) 0.055(5) Uani d 1 C C36 0.516(2) -0.095(3) 0.0422(11) 0.065(6) Uani d 1 H H36A 0.5636 -0.0280 0.0163 0.097 Uiso calc 1 H H36B 0.4787 -0.2015 0.0230 0.097 Uiso calc 1 H H36C 0.5756 -0.1299 0.0756 0.097 Uiso calc 1 C C37 0.102(3) -0.069(4) -0.0549(9) 0.074(7) Uani d 1 H H37A 0.1526 -0.1007 -0.0853 0.110 Uiso calc 1 H H37B 0.0718 0.0540 -0.0603 0.110 Uiso calc 1 H H37C 0.0275 -0.1480 -0.0558 0.110 Uiso calc 1 C C38 0.217(2) -0.286(4) 0.0113(11) 0.069(6) Uani d 1 H H38A 0.2683 -0.3273 -0.0179 0.103 Uiso calc 1 H H38B 0.1358 -0.3523 0.0084 0.103 Uiso calc 1 H H38C 0.2662 -0.3056 0.0487 0.103 Uiso calc 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Hg1 0.0653(6) 0.0756(6) 0.0795(7) -0.0004(5) 0.0054(4) 0.0036(6) Cl1 0.109(6) 0.070(4) 0.135(7) -0.005(4) 0.057(5) 0.009(4) Cl2 0.065(4) 0.119(7) 0.111(5) 0.005(4) 0.011(4) -0.022(5) N1 0.056(10) 0.060(11) 0.054(9) 0.003(11) 0.004(7) -0.003(11) C2 0.072(15) 0.076(17) 0.063(14) -0.006(12) 0.007(12) -0.019(11) C3 0.058(13) 0.11(3) 0.055(12) 0.000(17) 0.001(10) -0.007(17) C4 0.072(16) 0.09(2) 0.057(14) -0.006(15) 0.002(12) 0.017(14) C5 0.077(16) 0.072(16) 0.056(13) -0.003(12) 0.012(12) 0.011(12) C6 0.053(12) 0.077(16) 0.045(11) -0.002(11) 0.004(9) -0.004(11) C7 0.024(9) 0.11(2) 0.078(15) -0.002(11) 0.013(9) 0.008(14) N8 0.067(11) 0.058(11) 0.045(9) 0.002(9) -0.004(8) 0.003(8) C9 0.084(17) 0.074(16) 0.041(11) -0.008(13) -0.002(11) 0.000(10) C10 0.062(15) 0.16(3) 0.058(14) -0.008(18) 0.005(12) -0.029(18) C11 0.068(16) 0.15(3) 0.060(15) 0.032(18) -0.014(12) -0.035(17) C12 0.22(5) 0.056(17) 0.11(2) 0.01(3) -0.04(3) 0.01(2) C13 0.12(3) 0.14(3) 0.053(15) -0.04(2) 0.015(15) 0.003(17) C14 0.082(18) 0.12(2) 0.070(16) -0.017(18) 0.004(14) -0.022(17) C15 0.076(16) 0.083(17) 0.057(14) -0.003(13) 0.002(12) 0.001(12) C16 0.16(4) 0.47(11) 0.07(2) -0.18(6) 0.04(2) 0.01(4) C17 0.11(2) 0.12(3) 0.067(17) 0.01(2) -0.008(17) 0.000(17) C18 0.13(3) 0.07(2) 0.09(2) -0.01(2) -0.010(18) -0.031(18) Hg2 0.0749(6) 0.0716(6) 0.0676(5) 0.0033(5) 0.0073(4) 0.0009(5) Cl3 0.134(7) 0.085(5) 0.112(6) -0.006(5) 0.060(5) 0.002(5) Cl4 0.083(5) 0.141(8) 0.146(8) 0.036(5) -0.005(5) -0.068(6) N21 0.064(10) 0.066(11) 0.043(8) -0.007(12) 0.006(7) -0.003(10) C22 0.087(19) 0.09(2) 0.064(16) -0.010(14) 0.013(14) -0.006(13) C23 0.068(14) 0.10(2) 0.057(13) -0.006(18) -0.002(11) 0.007(17) C24 0.067(16) 0.10(2) 0.066(15) -0.007(15) -0.013(12) 0.022(16) C25 0.072(16) 0.086(18) 0.059(14) -0.011(13) 0.010(12) 0.018(13) C26 0.059(12) 0.058(13) 0.047(11) 0.005(10) 0.001(9) 0.001(10) C27 0.030(10) 0.078(15) 0.074(14) -0.003(10) -0.003(9) -0.013(12) N28 0.046(9) 0.006(6) 0.088(12) 0.001(5) -0.001(8) 0.000(6) C29 0.052(12) 0.054(12) 0.060(13) -0.005(9) 0.005(10) -0.004(10) C30 0.057(12) 0.054(12) 0.057(12) -0.002(10) 0.008(9) -0.003(10) C31 0.050(11) 0.056(12) 0.051(11) -0.002(9) 0.012(9) 0.001(10) C32 0.058(12) 0.073(15) 0.062(13) 0.006(12) 0.004(10) 0.004(12) C33 0.046(11) 0.073(15) 0.057(12) 0.006(10) 0.013(9) 0.009(11) C34 0.065(14) 0.073(16) 0.056(13) -0.010(12) 0.022(11) 0.005(11) C35 0.051(11) 0.068(14) 0.047(11) 0.008(10) 0.006(9) -0.004(9) C36 0.048(11) 0.069(14) 0.080(15) -0.005(10) 0.014(11) -0.007(11) C37 0.066(15) 0.10(2) 0.052(13) -0.017(14) 0.003(11) 0.002(12) C38 0.071(14) 0.064(15) 0.069(14) 0.001(13) 0.006(11) -0.009(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -2 1 0 1 1 4 -1 1 -4 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle Cl2 Hg1 Cl1 138.3(3) Cl2 Hg1 N8 107.8(5) Cl1 Hg1 N8 99.8(5) Cl2 Hg1 N1 122.8(5) Cl1 Hg1 N1 95.7(5) N8 Hg1 N1 69.3(7) C6 N1 C2 121(2) C6 N1 Hg1 115.4(14) C2 N1 Hg1 123(2) N1 C2 C3 119(3) N1 C2 H2B 120.4 C3 C2 H2B 120.4 C4 C3 C2 120(3) C4 C3 H3B 120.1 C2 C3 H3B 120.1 C3 C4 C5 121(3) C3 C4 H4B 119.6 C5 C4 H4B 119.6 C4 C5 C6 117(3) C4 C5 H5B 121.3 C6 C5 H5B 121.3 N1 C6 C5 122(2) N1 C6 C7 120(2) C5 C6 C7 118(2) N8 C7 C6 115(3) N8 C7 H7A 122.7 C6 C7 H7A 122.7 C7 N8 C9 115(2) C7 N8 Hg1 118.6(17) C9 N8 Hg1 125.7(15) C10 C9 N8 112(2) C10 C9 C14 116(2) N8 C9 C14 108(2) C10 C9 H9B 106.8 N8 C9 H9B 106.8 C14 C9 H9B 106.8 C16 C10 C9 112(4) C16 C10 C11 112(3) C9 C10 C11 111(2) C16 C10 H10A 107.1 C9 C10 H10A 107.1 C11 C10 H10A 107.1 C10 C11 C15 117(3) C10 C11 C12 106(3) C15 C11 C12 85(3) C10 C11 H11A 114.6 C15 C11 H11A 114.6 C12 C11 H11A 114.6 C13 C12 C11 85(2) C13 C12 H12B 114.5 C11 C12 H12B 114.5 C13 C12 H12C 114.5 C11 C12 H12C 114.5 H12B C12 H12C 111.6 C15 C13 C14 116(3) C15 C13 C12 87(3) C14 C13 C12 106(3) C15 C13 H13A 114.8 C14 C13 H13A 114.8 C12 C13 H13A 114.8 C13 C14 C9 111(2) C13 C14 H14B 109.3 C9 C14 H14B 109.3 C13 C14 H14C 109.3 C9 C14 H14C 109.3 H14B C14 H14C 108.0 C13 C15 C11 88(3) C13 C15 C18 118(3) C11 C15 C18 120(3) C13 C15 C17 115(3) C11 C15 C17 112(2) C18 C15 C17 104(2) C10 C16 H16A 109.5 C10 C16 H16B 109.5 H16A C16 H16B 109.5 C10 C16 H16C 109.5 H16A C16 H16C 109.5 H16B C16 H16C 109.5 C15 C17 H17A 109.5 C15 C17 H17B 109.5 H17A C17 H17B 109.5 C15 C17 H17C 109.5 H17A C17 H17C 109.5 H17B C17 H17C 109.5 C15 C18 H18A 109.5 C15 C18 H18B 109.5 H18A C18 H18B 109.5 C15 C18 H18C 109.5 H18A C18 H18C 109.5 H18B C18 H18C 109.5 N28 Hg2 Cl4 107.3(5) N28 Hg2 N21 70.3(7) Cl4 Hg2 N21 129.9(5) N28 Hg2 Cl3 107.5(5) Cl4 Hg2 Cl3 132.1(4) N21 Hg2 Cl3 92.5(5) C22 N21 C26 118(2) C22 N21 Hg2 127(2) C26 N21 Hg2 115.1(13) N21 C22 C23 124(4) N21 C22 H22A 118.1 C23 C22 H22A 118.1 C24 C23 C22 117(3) C24 C23 H23A 121.7 C22 C23 H23A 121.7 C23 C24 C25 121(3) C23 C24 H24A 119.7 C25 C24 H24A 119.7 C26 C25 C24 119(3) C26 C25 H25A 120.4 C24 C25 H25A 120.4 N21 C26 C25 122(2) N21 C26 C27 117(2) C25 C26 C27 121(2) N28 C27 C26 121(2) N28 C27 H27A 119.5 C26 C27 H27A 119.5 C27 N28 C29 115.6(17) C27 N28 Hg2 116.8(14) C29 N28 Hg2 126.8(12) N28 C29 C34 108.6(18) N28 C29 C30 109.0(17) C34 C29 C30 113.8(18) N28 C29 H29A 108.4 C34 C29 H29A 108.4 C30 C29 H29A 108.4 C36 C30 C31 111.6(18) C36 C30 C29 112.1(19) C31 C30 C29 111.0(18) C36 C30 H30A 107.3 C31 C30 H30A 107.3 C29 C30 H30A 107.3 C35 C31 C32 85.5(17) C35 C31 C30 116.7(18) C32 C31 C30 106.9(17) C35 C31 H31A 114.7 C32 C31 H31A 114.7 C30 C31 H31A 114.7 C33 C32 C31 87.6(19) C33 C32 H32A 114.0 C31 C32 H32A 114.0 C33 C32 H32B 114.0 C31 C32 H32B 114.0 H32A C32 H32B 111.2 C34 C33 C32 107.4(19) C34 C33 C35 114.1(19) C32 C33 C35 85.3(17) C34 C33 H33A 115.4 C32 C33 H33A 115.4 C35 C33 H33A 115.4 C33 C34 C29 114.0(18) C33 C34 H34A 108.7 C29 C34 H34A 108.7 C33 C34 H34B 108.7 C29 C34 H34B 108.7 H34A C34 H34B 107.6 C31 C35 C37 112.6(19) C31 C35 C38 120(2) C37 C35 C38 106(2) C31 C35 C33 87.0(17) C37 C35 C33 114.2(19) C38 C35 C33 116(2) C30 C36 H36A 109.5 C30 C36 H36B 109.5 H36A C36 H36B 109.5 C30 C36 H36C 109.5 H36A C36 H36C 109.5 H36B C36 H36C 109.5 C35 C37 H37A 109.5 C35 C37 H37B 109.5 H37A C37 H37B 109.5 C35 C37 H37C 109.5 H37A C37 H37C 109.5 H37B C37 H37C 109.5 C35 C38 H38A 109.5 C35 C38 H38B 109.5 H38A C38 H38B 109.5 C35 C38 H38C 109.5 H38A C38 H38C 109.5 H38B C38 H38C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Hg1 Cl2 2.337(7) Hg1 Cl1 2.395(7) Hg1 N8 2.402(19) Hg1 N1 2.41(2) N1 C6 1.30(4) N1 C2 1.34(3) C2 C3 1.41(4) C2 H2B 0.9300 C3 C4 1.31(5) C3 H3B 0.9300 C4 C5 1.38(4) C4 H4B 0.9300 C5 C6 1.39(3) C5 H5B 0.9300 C6 C7 1.54(3) C7 N8 1.29(3) C7 H7A 0.9300 N8 C9 1.49(3) C9 C10 1.49(4) C9 C14 1.53(4) C9 H9B 0.9800 C10 C16 1.48(6) C10 C11 1.50(4) C10 H10A 0.9800 C11 C15 1.51(4) C11 C12 1.54(5) C11 H11A 0.9800 C12 C13 1.53(6) C12 H12B 0.9700 C12 H12C 0.9700 C13 C15 1.48(4) C13 C14 1.49(4) C13 H13A 0.9800 C14 H14B 0.9700 C14 H14C 0.9700 C15 C18 1.53(4) C15 C17 1.53(4) C16 H16A 0.9600 C16 H16B 0.9600 C16 H16C 0.9600 C17 H17A 0.9600 C17 H17B 0.9600 C17 H17C 0.9600 C18 H18A 0.9600 C18 H18B 0.9600 C18 H18C 0.9600 Hg2 N28 2.332(13) Hg2 Cl4 2.350(9) Hg2 N21 2.37(2) Hg2 Cl3 2.403(8) N21 C22 1.34(3) N21 C26 1.34(4) C22 C23 1.37(4) C22 H22A 0.9300 C23 C24 1.35(5) C23 H23A 0.9300 C24 C25 1.38(4) C24 H24A 0.9300 C25 C26 1.34(3) C25 H25A 0.9300 C26 C27 1.45(3) C27 N28 1.27(3) C27 H27A 0.9300 N28 C29 1.51(3) C29 C34 1.55(3) C29 C30 1.55(3) C29 H29A 0.9800 C30 C36 1.49(3) C30 C31 1.52(3) C30 H30A 0.9800 C31 C35 1.52(3) C31 C32 1.52(3) C31 H31A 0.9800 C32 C33 1.51(3) C32 H32A 0.9700 C32 H32B 0.9700 C33 C34 1.49(3) C33 C35 1.53(3) C33 H33A 0.9800 C34 H34A 0.9700 C34 H34B 0.9700 C35 C37 1.52(3) C35 C38 1.52(4) C36 H36A 0.9600 C36 H36B 0.9600 C36 H36C 0.9600 C37 H37A 0.9600 C37 H37B 0.9600 C37 H37C 0.9600 C38 H38A 0.9600 C38 H38B 0.9600 C38 H38C 0.9600 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C6 N1 C2 C3 5(4) Hg1 N1 C2 C3 173.3(18) N1 C2 C3 C4 -3(4) C2 C3 C4 C5 2(4) C3 C4 C5 C6 -3(4) C2 N1 C6 C5 -6(3) Hg1 N1 C6 C5 -175.4(17) C2 N1 C6 C7 174(2) Hg1 N1 C6 C7 4(3) C4 C5 C6 N1 5(4) C4 C5 C6 C7 -175(2) N1 C6 C7 N8 -14(3) C5 C6 C7 N8 166(2) C6 C7 N8 C9 -171.4(18) C6 C7 N8 Hg1 16(2) C7 N8 C9 C10 -120(3) Hg1 N8 C9 C10 52(3) C7 N8 C9 C14 111(3) Hg1 N8 C9 C14 -77(3) N8 C9 C10 C16 91(3) C14 C9 C10 C16 -145(3) N8 C9 C10 C11 -143(3) C14 C9 C10 C11 -19(4) C16 C10 C11 C15 92(4) C9 C10 C11 C15 -34(5) C16 C10 C11 C12 -175(4) C9 C10 C11 C12 59(4) C10 C11 C12 C13 -89(3) C15 C11 C12 C13 28(2) C11 C12 C13 C15 -29(2) C11 C12 C13 C14 87(3) C15 C13 C14 C9 37(4) C12 C13 C14 C9 -57(4) C10 C9 C14 C13 18(4) N8 C9 C14 C13 145(3) C14 C13 C15 C11 -77(3) C12 C13 C15 C11 29(2) C14 C13 C15 C18 46(4) C12 C13 C15 C18 153(3) C14 C13 C15 C17 170(3) C12 C13 C15 C17 -83(3) C10 C11 C15 C13 77(3) C12 C11 C15 C13 -29(2) C10 C11 C15 C18 -44(4) C12 C11 C15 C18 -150(3) C10 C11 C15 C17 -167(3) C12 C11 C15 C17 87(3) C26 N21 C22 C23 1(4) Hg2 N21 C22 C23 -171.8(19) N21 C22 C23 C24 -4(4) C22 C23 C24 C25 3(4) C23 C24 C25 C26 0(4) C22 N21 C26 C25 2(3) Hg2 N21 C26 C25 176.0(18) C22 N21 C26 C27 -174(2) Hg2 N21 C26 C27 0(3) C24 C25 C26 N21 -3(4) C24 C25 C26 C27 173(2) N21 C26 C27 N28 -4(3) C25 C26 C27 N28 -180(2) C26 C27 N28 C29 176(2) C26 C27 N28 Hg2 6(3) C27 N28 C29 C34 128(2) Hg2 N28 C29 C34 -63(2) C27 N28 C29 C30 -107(2) Hg2 N28 C29 C30 62(2) N28 C29 C30 C36 97(2) C34 C29 C30 C36 -141(2) N28 C29 C30 C31 -137.3(18) C34 C29 C30 C31 -16(3) C36 C30 C31 C35 89(2) C29 C30 C31 C35 -37(3) C36 C30 C31 C32 -177(2) C29 C30 C31 C32 57(2) C35 C31 C32 C33 28.5(16) C30 C31 C32 C33 -88.1(19) C31 C32 C33 C34 86(2) C31 C32 C33 C35 -28.2(15) C32 C33 C34 C29 -54(3) C35 C33 C34 C29 39(3) N28 C29 C34 C33 136(2) C30 C29 C34 C33 15(3) C32 C31 C35 C37 87(2) C30 C31 C35 C37 -166(2) C32 C31 C35 C38 -147(2) C30 C31 C35 C38 -40(3) C32 C31 C35 C33 -28.1(16) C30 C31 C35 C33 79(2) C34 C33 C35 C31 -79(2) C32 C33 C35 C31 28.3(15) C34 C33 C35 C37 168(2) C32 C33 C35 C37 -85(2) C34 C33 C35 C38 44(3) C32 C33 C35 C38 151(2) _cod_database_fobs_code 2241288